N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase ID: 431491
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(Sc2c(NC(=O)C3(COC)CCC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: COCC1(CCC1)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N3O2S/c1-12-16(13(2)21-20-12)24-15-8-5-4-7-14(15)19-17(22)18(11-23-3)9-6-10-18/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: BXCYPMRYHQGKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.99
• LOG S: -4.28
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 100.0608 cm^3
• Polarizability: 37.351837 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.671442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.17629
• LogD (pH = 7.4): 3.1775374
• Log P: 3.1775556